3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide

C30H38N6O3 — CID 143144400

About 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide

3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide (PubChem CID 143144400) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide
• PubChem CID: 143144400
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide
• SMILES: CCCOc1ccc(NC(=O)c2ccc(CN(N)/C=C\N)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
• InChI: InChI=1S/C30H38N6O3/c1-2-18-39-27-15-14-26(28(35-27)30(38)33-19-21-8-4-3-5-9-21)34-29(37)25-13-12-22(20-36(32)17-16-31)23-10-6-7-11-24(23)25/h6-7,10-17,21H,2-5,8-9,18-20,31-32H2,1H3,(H,33,38)(H,34,37)/b17-16-
• InChIKey: HMODGDMTXKXTAO-MSUUIHNZSA-N
• XLogP: 4.69
• TPSA: 135.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide?

The IUPAC name of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide (CID 143144400) is 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide.

What is the SMILES notation for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide?

The canonical SMILES for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide is CCCOc1ccc(NC(=O)c2ccc(CN(N)/C=C\N)c3ccccc23)c(C(=O)NCC2CCCCC2)n1.

What is the InChIKey of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide?

The InChIKey is HMODGDMTXKXTAO-MSUUIHNZSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-2-18-39-27-15-14-26(28(35-27)30(38)33-19-21-8-4-3-5-9-21)34-29(37)25-13-12-22(20-36(32)17-16-31)23-10-6-7-11-24(23)25/h6-7,10-17,21H,2-5,8-9,18-20,31-32H2,1H3,(H,33,38)(H,34,37)/b17-16-.

What are the key properties of 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide?

3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide is sourced from PubChem (CID 143144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).